3-{[4-(3,4-difluorobenzoyl)piperidin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 396008
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: c1(C(=O)C2CCN(CC3(O)CNCCC3)CC2)cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)C1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C18H24F2N2O2/c19-15-3-2-14(10-16(15)20)17(23)13-4-8-22(9-5-13)12-18(24)6-1-7-21-11-18/h2-3,10,13,21,24H,1,4-9,11-12H2
• InChIKey: SIROLCCUIPPFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3,4-difluorobenzoyl)piperidin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(3,4-difluorobenzoyl)piperidin-1-yl]methyl}piperidin-3-ol
• 别名: (3,4-difluorophenyl){1-[(3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl}methanone

理论计算性质

JChem

• Acid pKa: 14.048256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2174757
• LogD (pH = 7.4): -0.865724
• Log P: 1.6377509
• 摩尔折射率: 88.7374 cm^3
• 极化性: 34.057693 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.33
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4